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Pr7Ho3Mg

Alexandria ALEX

Alex-ID: agm005963935 · Space group: C2/m (#12)

Basic Information

Formula
Pr7Ho3Mg
Alex-ID
agm005963935
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
393.60
ų
Cell a
6.4940
Å
Cell b
7.8159
Å
Cell c
7.8159
Å
α angle
83.85
°
β angle
92.76
°
γ angle
92.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7Ho3Mg
Pr
7.00 · 63.6%
Ho
3.00 · 27.3%
Mg
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
0.2265
eV/atom
Corrected total energy
-46.3260
eV
Raw total energy
-46.3260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
14.7876
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

Pr2Ho7 Pr PrMg

Computed at

2023-08-12 02:40:13.780344

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005963935).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005963935
data_agm005963935
_cell_length_a     6.49397
_cell_length_b     7.81594
_cell_length_c     7.81594
_cell_angle_alpha  83.84691
_cell_angle_beta   92.75630
_cell_angle_gamma  92.75630
_cell_volume       393.59922
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.21473 0.24100 0.24100 1.00000
  Pr2 Pr 0.26056 0.90848 0.56937 1.00000
  Pr3 Pr 0.73944 0.43063 0.09152 1.00000
  Pr4 Pr 0.26056 0.56937 0.90848 1.00000
  Pr5 Pr 0.00000 0.50000 0.50000 1.00000
  Pr6 Pr 0.73944 0.09152 0.43063 1.00000
  Pr7 Pr 0.78527 0.75900 0.75900 1.00000
  Ho1 Ho 0.00000 0.83705 0.16295 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Ho3 Ho 1.00000 0.16295 0.83705 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
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